NMPC 1556-trans-sabinene hydrate (12315151)
  -OEChem-12162311363D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.7704    1.6051    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.4385   -0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5224   -0.3002    0.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1120   -1.6543    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.1890    0.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2735   -0.0572   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0733    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.1368   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.4420    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.4520   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    1.6135    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    0.1603    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -2.0794    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -2.3955    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.7364   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.9617   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -0.2651    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.5549   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.1560   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -0.0562   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -1.5326    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -0.1997    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.0900   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -0.1285    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -1.5469   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    2.0471   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    1.9556    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.0270    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.7945    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12315151

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BBEA0F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5726

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16950569878244760155
10857977 72 16805318928943141073
11062470 55 12324239477342494563
12423570 1 17097766035261405191
13024252 1 12396289370329909478
14993402 34 16805612498426801878
15310529 11 17917709140762996206
16945 1 18343294864379419598
20645464 45 18188760773402601240
20653085 51 17917999381789265032
21040471 1 17967813851244294834
21922407 69 18196623286315763343
23235685 24 17821730520016393790
23419403 2 16387576244874289615
23552423 10 17275095163431298702
369184 2 18341326781562722874
5084963 1 18131914862120044064
68250623 7 17772467047705488935

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.82
1.34
1.17
0.56
0.2
-0.4
0.3
0.26
0.18
0.34
-0.14
-0.04
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.932

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
